MMsINC Database Search


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MMsINC code: MMs02542822

Type: Neutral
Formula: C₁₆H₁₄N₂S₂

SMILES:

S(Cc1ccccc1)C(SCc1ccccc1)=NC#N

InChI:

InChI=1/C16H14N2S2/c17-13-18-16(19-11-14-7-3-1-4-8-14)20-12-15-9-5-2-6-10-15/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3621 kcal/mol

Physical Properties
Molecular Weight: 298.434 g/mol	logS: -6.08147	SlogP: 5.22308	Reactive groups: 0

Topological Properties
Globularity: 0.0871782	Sterimol/B1: 2.25335	Sterimol/B2: 3.61629	Sterimol/B3: 3.70226
Sterimol/B4: 8.85571	Sterimol/L: 16.4575

Surface and Volume Properties
Accessible surface: 567.35	Positive charged surface: 294.288	Negative charged surface: 273.063	Volume: 288.625
Hydrophobic surface: 423.058	Hydrophilic surface: 144.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.